Materials Data on Na4TiO4 by Materials Project

doi:10.17188/1292203

Title: Materials Data on Na4TiO4 by Materials Project

Abstract

Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

Publication Date:: 2020-07-15

Other Number(s):: mp-761683

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Na4TiO4; Na-O-Ti

OSTI Identifier:: 1292203

DOI:: 10.17188/1292203

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                    The Materials Project. Materials Data on Na4TiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1292203.

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                    The Materials Project. Materials Data on Na4TiO4 by Materials Project.  United States.  doi:10.17188/1292203.

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                    The Materials Project. 2020.  
"Materials Data on Na4TiO4 by Materials Project".  United States.  doi:10.17188/1292203.  https://www.osti.gov/servlets/purl/1292203. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1292203,

  title        = {Materials Data on Na4TiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.},

  doi          = {10.17188/1292203},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)